Atropisomerisation in dibromopolysiphenol
DOI: 10.14469/hpc/10736 Metadata
Created: 2022-07-28 16:02
Last modified: 2022-08-04 13:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations. Download logfiles and checkpoint files and load into an appropriate program such as Avogadro, Gaussview or a simple text editor. SVG and GIF files can be viewed by dropping into a browser window.
Live view
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| dibromoatropisomerism.gif | 6MB | image/gif | IRC animation |
| index.html | 441 | text/html | Root document, V1 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3883 | Computational data for (±)-Polysiphenol and other Analogues via Symmetrical Intermolecular Dimerizations: a Synthetic, Spectroscopic, Structural and Computational Study |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/10717 | Dibromo polysiphenol, TS, G = -5983.411308 ΔG‡ = 32.0 kcal/mol |
| 10.14469/hpc/10755 | Dibromo polysiphenol, TS, OH isomer, IRC |
| 10.14469/hpc/10742 | GS for atropisomerisation in dibromo polysiphenol, OH isomer, G = -5983.470177 |
| 10.14469/hpc/10718 | GS for atropisomerisation in dibromo polysiphenol, G = -5983.462353 |
| 10.14469/hpc/10748 | Dibromo polysiphenol, TS, OH isomer, G = -5983.421599, ΔG‡ = 32.0 kcal/mol = 30.5 |
| 10.14469/hpc/10720 | Dibromo polysiphenol, TS, G = -5983.411308 IRC |